2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide

C19H20N2O4S — CID 87012075

IUPAC2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide
SMILESCCc1sc(C(=O)C(C#N)C(=O)Nc2ccc(OC)c(OC)c2)cc1C
InChIInChI=1S/C19H20N2O4S/c1-5-16-11(2)8-17(26-16)18(22)13(10-20)19(23)21-12-6-7-14(24-3)15(9-12)25-4/h6-9,13H,5H2,1-4H3,(H,21,23)
InChIKeyZYWOCYCFANNYKO-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.60
Rot. Bonds7

About 2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide

2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide (PubChem CID 87012075) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide
PubChem CID87012075
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide
SMILESCCc1sc(C(=O)C(C#N)C(=O)Nc2ccc(OC)c(OC)c2)cc1C
InChIInChI=1S/C19H20N2O4S/c1-5-16-11(2)8-17(26-16)18(22)13(10-20)19(23)21-12-6-7-14(24-3)15(9-12)25-4/h6-9,13H,5H2,1-4H3,(H,21,23)
InChIKeyZYWOCYCFANNYKO-UHFFFAOYSA-N
XLogP3.60
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide
CID 98450182
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
N-(3,4-dimethoxyphenyl)-3-(ethylamino)-2-methylpropanamide
CID 55123166
N-(3,4-dimethoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 43910432
(2S,3S)-2-amino-N-(3,4-dimethoxyphenyl)-3-methylpentanamide
CID 42313650
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542
2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 26437501
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
(2S)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)propanamide
CID 763346
3-amino-N-(3,4-dimethoxyphenyl)-2-methoxypropanamide
CID 114144862
(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 98449975
2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 51086382

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide?
The IUPAC name of 2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide (CID 87012075) is 2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide.
What is the SMILES notation for 2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide?
The canonical SMILES for 2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide is CCc1sc(C(=O)C(C#N)C(=O)Nc2ccc(OC)c(OC)c2)cc1C.
What is the InChIKey of 2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide?
The InChIKey is ZYWOCYCFANNYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-5-16-11(2)8-17(26-16)18(22)13(10-20)19(23)21-12-6-7-14(24-3)15(9-12)25-4/h6-9,13H,5H2,1-4H3,(H,21,23).
What are the key properties of 2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide?
2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide has a molecular weight of 372.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide is sourced from PubChem (CID 87012075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).